N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide

C20H20Cl2N2O3 — CID 45069037

IUPACN-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(N/C(=C\c1ccco1)C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N2O3/c21-14-7-8-16(17(22)12-14)19(25)23-18(13-15-6-5-11-27-15)20(26)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H,23,25)/b18-13-
InChIKeyPZYOIYGJRMYNCV-AQTBWJFISA-N
MW407.30 g/mol
LogP4.76
Rot. Bonds4

About N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide

N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide (PubChem CID 45069037) has the molecular formula C20H20Cl2N2O3 and a molecular weight of 407.30 g/mol. Its IUPAC name is N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
PubChem CID45069037
Molecular FormulaC20H20Cl2N2O3
Molecular Weight407.30 g/mol
Exact Mass406.09
IUPAC NameN-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(N/C(=C\c1ccco1)C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl
InChIInChI=1S/C20H20Cl2N2O3/c21-14-7-8-16(17(22)12-14)19(25)23-18(13-15-6-5-11-27-15)20(26)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H,23,25)/b18-13-
InChIKeyPZYOIYGJRMYNCV-AQTBWJFISA-N
XLogP4.76
TPSA62.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide with MolForge

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Related Compounds

2-chloro-N-[1-(furan-2-yl)-3-morpholin-4-yl-3-oxoprop-1-en-2-yl]benzamide
CID 1163152
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]furan-2-carboxamide
CID 892483
2,4-dichloro-N-[(E)-1-(furan-2-yl)-3-(methylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 5403893
N-[1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 820382
N-[(E)-1-(furan-2-yl)-3-oxo-3-pyrrolidin-1-ylprop-1-en-2-yl]benzamide
CID 5409301
4-chloro-N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 2302592
4-chloro-N-[(E)-3-(4-ethylpiperidin-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 143030474
N-[(E)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]furan-2-carboxamide
CID 7349133
N-[(Z)-1-(furan-2-yl)-3-(5-methyl-1,5-diazocan-1-yl)-3-oxoprop-1-en-2-yl]-3,4-dimethylbenzamide
CID 143034758
N-[(Z)-1-(furan-2-yl)-3-(4-methylpiperazin-4-ium-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6946856
N-[(E)-3-(azepan-1-yl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 7460248
N-[(E)-1-(furan-2-yl)-3-(3-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6021081

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide (CID 45069037) is N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide is O=C(N/C(=C\c1ccco1)C(=O)N1CCCCCC1)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The InChIKey is PZYOIYGJRMYNCV-AQTBWJFISA-N. The full InChI is InChI=1S/C20H20Cl2N2O3/c21-14-7-8-16(17(22)12-14)19(25)23-18(13-15-6-5-11-27-15)20(26)24-9-3-1-2-4-10-24/h5-8,11-13H,1-4,9-10H2,(H,23,25)/b18-13-.
What are the key properties of N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide has a molecular weight of 407.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-(azepan-1-yl)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 45069037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).